USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 CYS SG : rot -176:sc= 0.0167 USER MOD Set 1.2: A 14 HIS : no HE2:sc= -0.257 K(o=-2.1,f=-4.1!) USER MOD Set 1.3: A 30 CYS SG : rot -57:sc= -0.651 USER MOD Set 1.4: A 33 CYS SG : rot 180:sc= -1.21 USER MOD Set 2.1: A 22 CYS SG : rot -153:sc= -0.329 USER MOD Set 2.2: A 39 HIS : no HE2:sc= -3.9! C(o=-6.4!,f=-9.7!) USER MOD Set 2.3: A 42 HIS : no HD1:sc= -2.21! X(o=-6.4!,f=-6.1) USER MOD Single : A 9 SER OG : rot 21:sc= 0.12 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-0.33) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -3.8! C(o=-3.8!,f=-4.6!) USER MOD Single : A 36 SER OG : rot -54:sc= 0.114 USER MOD Single : A 37 HIS : no HD1:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 38 THR OG1 : rot 60:sc= 1.25 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -3.822 -7.033 -3.568 1.00 0.00 N ATOM 82 CA SER A 9 -2.493 -6.924 -2.976 1.00 0.00 C ATOM 83 C SER A 9 -2.333 -5.598 -2.240 1.00 0.00 C ATOM 84 O SER A 9 -2.786 -4.554 -2.711 1.00 0.00 O ATOM 85 CB SER A 9 -1.418 -7.054 -4.056 1.00 0.00 C ATOM 86 OG SER A 9 -1.590 -8.244 -4.807 1.00 0.00 O ATOM 0 HA SER A 9 -2.375 -7.735 -2.257 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.460 -6.191 -4.721 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.431 -7.052 -3.593 1.00 0.00 H new ATOM 0 HG SER A 9 -2.513 -8.559 -4.714 1.00 0.00 H new ATOM 92 N LEU A 10 -1.686 -5.646 -1.081 1.00 0.00 N ATOM 93 CA LEU A 10 -1.465 -4.448 -0.277 1.00 0.00 C ATOM 94 C LEU A 10 -0.009 -4.352 0.167 1.00 0.00 C ATOM 95 O LEU A 10 0.614 -5.356 0.512 1.00 0.00 O ATOM 96 CB LEU A 10 -2.384 -4.454 0.945 1.00 0.00 C ATOM 97 CG LEU A 10 -3.880 -4.591 0.660 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.643 -4.887 1.942 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.415 -3.330 -0.002 1.00 0.00 C ATOM 0 H LEU A 10 -1.305 -6.501 -0.676 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.696 -3.579 -0.893 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.082 -5.274 1.597 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.224 -3.530 1.500 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.024 -5.426 -0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.706 -4.981 1.719 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.279 -5.819 2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.492 -4.074 2.652 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.481 -3.446 -0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.258 -2.477 0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.890 -3.162 -0.942 1.00 0.00 H new ATOM 111 N CYS A 11 0.527 -3.136 0.159 1.00 0.00 N ATOM 112 CA CYS A 11 1.909 -2.907 0.562 1.00 0.00 C ATOM 113 C CYS A 11 2.265 -3.747 1.786 1.00 0.00 C ATOM 114 O CYS A 11 1.538 -3.781 2.779 1.00 0.00 O ATOM 115 CB CYS A 11 2.134 -1.424 0.865 1.00 0.00 C ATOM 116 SG CYS A 11 3.887 -0.927 0.886 1.00 0.00 S ATOM 0 H CYS A 11 0.025 -2.294 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 11 2.556 -3.205 -0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.607 -0.828 0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.689 -1.190 1.832 1.00 0.00 H new ATOM 0 HG CYS A 11 3.979 0.325 1.224 1.00 0.00 H new ATOM 121 N PRO A 12 3.411 -4.440 1.713 1.00 0.00 N ATOM 122 CA PRO A 12 3.890 -5.292 2.806 1.00 0.00 C ATOM 123 C PRO A 12 4.342 -4.483 4.016 1.00 0.00 C ATOM 124 O PRO A 12 4.783 -5.044 5.019 1.00 0.00 O ATOM 125 CB PRO A 12 5.077 -6.032 2.184 1.00 0.00 C ATOM 126 CG PRO A 12 5.552 -5.137 1.092 1.00 0.00 C ATOM 127 CD PRO A 12 4.326 -4.446 0.560 1.00 0.00 C ATOM 0 HA PRO A 12 3.108 -5.952 3.182 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.862 -6.210 2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.777 -7.005 1.796 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.276 -4.414 1.467 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.049 -5.708 0.308 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.550 -3.435 0.220 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.900 -4.981 -0.289 1.00 0.00 H new ATOM 135 N GLN A 13 4.230 -3.163 3.915 1.00 0.00 N ATOM 136 CA GLN A 13 4.628 -2.277 5.003 1.00 0.00 C ATOM 137 C GLN A 13 3.545 -1.240 5.285 1.00 0.00 C ATOM 138 O GLN A 13 3.313 -0.867 6.435 1.00 0.00 O ATOM 139 CB GLN A 13 5.945 -1.577 4.664 1.00 0.00 C ATOM 140 CG GLN A 13 7.150 -2.504 4.686 1.00 0.00 C ATOM 141 CD GLN A 13 8.436 -1.781 5.036 1.00 0.00 C ATOM 142 OE1 GLN A 13 8.683 -1.459 6.198 1.00 0.00 O ATOM 143 NE2 GLN A 13 9.262 -1.523 4.030 1.00 0.00 N ATOM 0 H GLN A 13 3.867 -2.683 3.091 1.00 0.00 H new ATOM 0 HA GLN A 13 4.767 -2.883 5.898 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.863 -1.125 3.676 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.108 -0.765 5.373 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.977 -3.301 5.409 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.258 -2.977 3.710 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.016 -1.809 3.082 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.143 -1.039 4.205 1.00 0.00 H new ATOM 152 N HIS A 14 2.886 -0.778 4.227 1.00 0.00 N ATOM 153 CA HIS A 14 1.827 0.216 4.361 1.00 0.00 C ATOM 154 C HIS A 14 0.453 -0.431 4.216 1.00 0.00 C ATOM 155 O HIS A 14 -0.567 0.172 4.554 1.00 0.00 O ATOM 156 CB HIS A 14 1.998 1.318 3.314 1.00 0.00 C ATOM 157 CG HIS A 14 3.391 1.864 3.242 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.975 2.281 2.065 1.00 0.00 N ATOM 159 CD2 HIS A 14 4.315 2.063 4.210 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.200 2.711 2.312 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.430 2.590 3.607 1.00 0.00 N ATOM 0 H HIS A 14 3.066 -1.076 3.268 1.00 0.00 H new ATOM 0 HA HIS A 14 1.899 0.656 5.356 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.719 0.925 2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.309 2.132 3.539 1.00 0.00 H new ATOM 0 HD1 HIS A 14 3.531 2.261 1.147 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.197 1.847 5.262 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.895 3.096 1.580 1.00 0.00 H new ATOM 169 N HIS A 15 0.433 -1.660 3.711 1.00 0.00 N ATOM 170 CA HIS A 15 -0.816 -2.388 3.521 1.00 0.00 C ATOM 171 C HIS A 15 -1.804 -1.568 2.697 1.00 0.00 C ATOM 172 O HIS A 15 -3.017 -1.716 2.838 1.00 0.00 O ATOM 173 CB HIS A 15 -1.435 -2.744 4.874 1.00 0.00 C ATOM 174 CG HIS A 15 -0.533 -3.558 5.749 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.996 -4.537 6.603 1.00 0.00 N ATOM 176 CD2 HIS A 15 0.812 -3.537 5.899 1.00 0.00 C ATOM 177 CE1 HIS A 15 0.025 -5.081 7.241 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.134 -4.492 6.831 1.00 0.00 N ATOM 0 H HIS A 15 1.268 -2.173 3.426 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.592 -3.307 2.979 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.701 -1.825 5.396 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.360 -3.295 4.707 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.504 -2.889 5.381 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.037 -5.873 7.973 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.076 -4.711 7.154 1.00 0.00 H new ATOM 186 N GLU A 16 -1.274 -0.703 1.837 1.00 0.00 N ATOM 187 CA GLU A 16 -2.110 0.141 0.992 1.00 0.00 C ATOM 188 C GLU A 16 -2.286 -0.478 -0.392 1.00 0.00 C ATOM 189 O GLU A 16 -1.361 -1.081 -0.936 1.00 0.00 O ATOM 190 CB GLU A 16 -1.498 1.538 0.864 1.00 0.00 C ATOM 191 CG GLU A 16 -1.974 2.511 1.929 1.00 0.00 C ATOM 192 CD GLU A 16 -1.972 1.901 3.318 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.672 0.887 3.522 1.00 0.00 O ATOM 194 OE2 GLU A 16 -1.271 2.439 4.200 1.00 0.00 O ATOM 0 H GLU A 16 -0.271 -0.569 1.708 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.090 0.223 1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.412 1.456 0.918 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.739 1.942 -0.119 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.334 3.393 1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.982 2.847 1.685 1.00 0.00 H new ATOM 201 N ALA A 17 -3.480 -0.325 -0.955 1.00 0.00 N ATOM 202 CA ALA A 17 -3.777 -0.867 -2.275 1.00 0.00 C ATOM 203 C ALA A 17 -2.636 -0.596 -3.249 1.00 0.00 C ATOM 204 O ALA A 17 -2.244 0.553 -3.460 1.00 0.00 O ATOM 205 CB ALA A 17 -5.077 -0.280 -2.806 1.00 0.00 C ATOM 0 H ALA A 17 -4.257 0.170 -0.517 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.890 -1.947 -2.180 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.287 -0.693 -3.793 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.893 -0.529 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.984 0.804 -2.879 1.00 0.00 H new ATOM 211 N LEU A 18 -2.105 -1.660 -3.842 1.00 0.00 N ATOM 212 CA LEU A 18 -1.007 -1.538 -4.794 1.00 0.00 C ATOM 213 C LEU A 18 -1.532 -1.241 -6.195 1.00 0.00 C ATOM 214 O LEU A 18 -1.904 -2.151 -6.936 1.00 0.00 O ATOM 215 CB LEU A 18 -0.174 -2.821 -4.811 1.00 0.00 C ATOM 216 CG LEU A 18 0.386 -3.275 -3.462 1.00 0.00 C ATOM 217 CD1 LEU A 18 1.025 -4.649 -3.585 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.392 -2.262 -2.935 1.00 0.00 C ATOM 0 H LEU A 18 -2.418 -2.617 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.376 -0.707 -4.478 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.789 -3.625 -5.216 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.660 -2.680 -5.499 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.438 -3.343 -2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.418 -4.956 -2.616 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.278 -5.369 -3.918 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.838 -4.609 -4.310 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.780 -2.601 -1.975 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.214 -2.163 -3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.903 -1.296 -2.808 1.00 0.00 H new ATOM 230 N SER A 19 -1.558 0.039 -6.553 1.00 0.00 N ATOM 231 CA SER A 19 -2.039 0.457 -7.865 1.00 0.00 C ATOM 232 C SER A 19 -0.924 1.124 -8.665 1.00 0.00 C ATOM 233 O SER A 19 -1.176 2.006 -9.487 1.00 0.00 O ATOM 234 CB SER A 19 -3.220 1.417 -7.716 1.00 0.00 C ATOM 235 OG SER A 19 -4.422 0.711 -7.459 1.00 0.00 O ATOM 0 H SER A 19 -1.252 0.805 -5.953 1.00 0.00 H new ATOM 0 HA SER A 19 -2.368 -0.431 -8.404 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.024 2.116 -6.903 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.329 2.008 -8.625 1.00 0.00 H new ATOM 0 HG SER A 19 -5.162 1.347 -7.366 1.00 0.00 H new ATOM 241 N LEU A 20 0.310 0.697 -8.418 1.00 0.00 N ATOM 242 CA LEU A 20 1.465 1.252 -9.115 1.00 0.00 C ATOM 243 C LEU A 20 2.569 0.209 -9.254 1.00 0.00 C ATOM 244 O LEU A 20 2.523 -0.848 -8.625 1.00 0.00 O ATOM 245 CB LEU A 20 1.996 2.477 -8.368 1.00 0.00 C ATOM 246 CG LEU A 20 1.017 3.640 -8.206 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.477 4.574 -7.097 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.870 4.399 -9.517 1.00 0.00 C ATOM 0 H LEU A 20 0.536 -0.031 -7.741 1.00 0.00 H new ATOM 0 HA LEU A 20 1.147 1.553 -10.113 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.321 2.161 -7.377 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.880 2.842 -8.891 1.00 0.00 H new ATOM 0 HG LEU A 20 0.043 3.235 -7.932 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.768 5.396 -6.996 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.531 4.024 -6.157 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.462 4.972 -7.342 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.170 5.223 -9.384 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.840 4.793 -9.820 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.495 3.725 -10.287 1.00 0.00 H new ATOM 260 N PHE A 21 3.563 0.514 -10.082 1.00 0.00 N ATOM 261 CA PHE A 21 4.681 -0.396 -10.303 1.00 0.00 C ATOM 262 C PHE A 21 5.940 0.373 -10.691 1.00 0.00 C ATOM 263 O PHE A 21 5.901 1.262 -11.542 1.00 0.00 O ATOM 264 CB PHE A 21 4.332 -1.410 -11.395 1.00 0.00 C ATOM 265 CG PHE A 21 5.503 -2.237 -11.842 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.333 -1.794 -12.859 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.776 -3.456 -11.244 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.411 -2.553 -13.273 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.853 -4.220 -11.653 1.00 0.00 C ATOM 270 CZ PHE A 21 7.672 -3.767 -12.668 1.00 0.00 C ATOM 0 H PHE A 21 3.617 1.384 -10.611 1.00 0.00 H new ATOM 0 HA PHE A 21 4.874 -0.927 -9.371 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.549 -2.073 -11.027 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.923 -0.879 -12.255 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.135 -0.844 -13.334 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.140 -3.814 -10.448 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.049 -2.197 -14.069 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.053 -5.170 -11.179 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.515 -4.361 -12.988 1.00 0.00 H new ATOM 280 N CYS A 22 7.057 0.025 -10.061 1.00 0.00 N ATOM 281 CA CYS A 22 8.329 0.681 -10.338 1.00 0.00 C ATOM 282 C CYS A 22 9.204 -0.187 -11.237 1.00 0.00 C ATOM 283 O CYS A 22 9.349 -1.388 -11.008 1.00 0.00 O ATOM 284 CB CYS A 22 9.064 0.986 -9.032 1.00 0.00 C ATOM 285 SG CYS A 22 10.724 1.701 -9.263 1.00 0.00 S ATOM 0 H CYS A 22 7.107 -0.709 -9.354 1.00 0.00 H new ATOM 0 HA CYS A 22 8.122 1.617 -10.857 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.462 1.676 -8.441 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.153 0.066 -8.454 1.00 0.00 H new ATOM 0 HG CYS A 22 11.469 1.408 -8.239 1.00 0.00 H new ATOM 290 N TYR A 23 9.786 0.429 -12.260 1.00 0.00 N ATOM 291 CA TYR A 23 10.646 -0.286 -13.195 1.00 0.00 C ATOM 292 C TYR A 23 12.050 -0.457 -12.622 1.00 0.00 C ATOM 293 O TYR A 23 12.499 -1.576 -12.375 1.00 0.00 O ATOM 294 CB TYR A 23 10.715 0.457 -14.530 1.00 0.00 C ATOM 295 CG TYR A 23 9.649 0.033 -15.515 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.301 0.115 -15.188 1.00 0.00 C ATOM 297 CD2 TYR A 23 9.990 -0.452 -16.771 1.00 0.00 C ATOM 298 CE1 TYR A 23 7.324 -0.272 -16.084 1.00 0.00 C ATOM 299 CE2 TYR A 23 9.020 -0.840 -17.675 1.00 0.00 C ATOM 300 CZ TYR A 23 7.688 -0.749 -17.326 1.00 0.00 C ATOM 301 OH TYR A 23 6.718 -1.136 -18.223 1.00 0.00 O ATOM 0 H TYR A 23 9.678 1.423 -12.463 1.00 0.00 H new ATOM 0 HA TYR A 23 10.217 -1.274 -13.360 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.622 1.527 -14.346 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.696 0.294 -14.977 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.012 0.488 -14.216 1.00 0.00 H new ATOM 0 HD2 TYR A 23 11.032 -0.527 -17.046 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.281 -0.202 -15.814 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.302 -1.212 -18.649 1.00 0.00 H new ATOM 0 HH TYR A 23 7.142 -1.446 -19.050 1.00 0.00 H new ATOM 311 N GLU A 24 12.737 0.662 -12.414 1.00 0.00 N ATOM 312 CA GLU A 24 14.090 0.636 -11.871 1.00 0.00 C ATOM 313 C GLU A 24 14.231 -0.452 -10.810 1.00 0.00 C ATOM 314 O GLU A 24 15.287 -1.068 -10.674 1.00 0.00 O ATOM 315 CB GLU A 24 14.449 1.998 -11.271 1.00 0.00 C ATOM 316 CG GLU A 24 15.082 2.954 -12.268 1.00 0.00 C ATOM 317 CD GLU A 24 15.456 4.284 -11.643 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.844 4.295 -10.456 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.360 5.315 -12.342 1.00 0.00 O ATOM 0 H GLU A 24 12.379 1.596 -12.613 1.00 0.00 H new ATOM 0 HA GLU A 24 14.777 0.414 -12.688 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.547 2.455 -10.864 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.135 1.849 -10.437 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.974 2.493 -12.693 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.389 3.126 -13.092 1.00 0.00 H new ATOM 326 N ASP A 25 13.158 -0.681 -10.061 1.00 0.00 N ATOM 327 CA ASP A 25 13.160 -1.695 -9.013 1.00 0.00 C ATOM 328 C ASP A 25 12.340 -2.911 -9.431 1.00 0.00 C ATOM 329 O ASP A 25 12.454 -3.982 -8.835 1.00 0.00 O ATOM 330 CB ASP A 25 12.605 -1.114 -7.711 1.00 0.00 C ATOM 331 CG ASP A 25 13.484 -0.015 -7.147 1.00 0.00 C ATOM 332 OD1 ASP A 25 14.716 -0.084 -7.337 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.940 0.915 -6.514 1.00 0.00 O ATOM 0 H ASP A 25 12.276 -0.178 -10.160 1.00 0.00 H new ATOM 0 HA ASP A 25 14.190 -2.012 -8.851 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.605 -0.720 -7.890 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.506 -1.911 -6.974 1.00 0.00 H new ATOM 338 N GLN A 26 11.514 -2.737 -10.458 1.00 0.00 N ATOM 339 CA GLN A 26 10.674 -3.821 -10.954 1.00 0.00 C ATOM 340 C GLN A 26 9.846 -4.428 -9.827 1.00 0.00 C ATOM 341 O GLN A 26 9.726 -5.647 -9.720 1.00 0.00 O ATOM 342 CB GLN A 26 11.535 -4.902 -11.610 1.00 0.00 C ATOM 343 CG GLN A 26 11.741 -4.695 -13.102 1.00 0.00 C ATOM 344 CD GLN A 26 12.964 -3.853 -13.410 1.00 0.00 C ATOM 345 OE1 GLN A 26 13.966 -3.909 -12.697 1.00 0.00 O ATOM 346 NE2 GLN A 26 12.887 -3.066 -14.477 1.00 0.00 N ATOM 0 H GLN A 26 11.409 -1.857 -10.962 1.00 0.00 H new ATOM 0 HA GLN A 26 9.993 -3.408 -11.698 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.507 -4.928 -11.118 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.069 -5.874 -11.448 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.840 -5.665 -13.589 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.858 -4.215 -13.524 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.036 -3.051 -15.040 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.679 -2.476 -14.734 1.00 0.00 H new ATOM 355 N GLU A 27 9.277 -3.567 -8.988 1.00 0.00 N ATOM 356 CA GLU A 27 8.461 -4.020 -7.868 1.00 0.00 C ATOM 357 C GLU A 27 7.124 -3.285 -7.837 1.00 0.00 C ATOM 358 O GLU A 27 6.971 -2.227 -8.447 1.00 0.00 O ATOM 359 CB GLU A 27 9.204 -3.806 -6.547 1.00 0.00 C ATOM 360 CG GLU A 27 10.312 -4.816 -6.303 1.00 0.00 C ATOM 361 CD GLU A 27 9.791 -6.233 -6.164 1.00 0.00 C ATOM 362 OE1 GLU A 27 8.629 -6.399 -5.738 1.00 0.00 O ATOM 363 OE2 GLU A 27 10.546 -7.176 -6.481 1.00 0.00 O ATOM 0 H GLU A 27 9.366 -2.554 -9.063 1.00 0.00 H new ATOM 0 HA GLU A 27 8.268 -5.085 -7.999 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.630 -2.803 -6.537 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.490 -3.857 -5.725 1.00 0.00 H new ATOM 0 HG2 GLU A 27 11.024 -4.774 -7.127 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.855 -4.542 -5.398 1.00 0.00 H new ATOM 370 N ALA A 28 6.159 -3.854 -7.121 1.00 0.00 N ATOM 371 CA ALA A 28 4.836 -3.253 -7.009 1.00 0.00 C ATOM 372 C ALA A 28 4.730 -2.389 -5.757 1.00 0.00 C ATOM 373 O ALA A 28 4.804 -2.891 -4.636 1.00 0.00 O ATOM 374 CB ALA A 28 3.764 -4.334 -6.999 1.00 0.00 C ATOM 0 H ALA A 28 6.269 -4.730 -6.610 1.00 0.00 H new ATOM 0 HA ALA A 28 4.681 -2.611 -7.876 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.781 -3.871 -6.915 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.817 -4.907 -7.924 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.926 -4.999 -6.150 1.00 0.00 H new ATOM 380 N VAL A 29 4.556 -1.086 -5.956 1.00 0.00 N ATOM 381 CA VAL A 29 4.440 -0.152 -4.843 1.00 0.00 C ATOM 382 C VAL A 29 2.989 0.259 -4.620 1.00 0.00 C ATOM 383 O VAL A 29 2.087 -0.201 -5.320 1.00 0.00 O ATOM 384 CB VAL A 29 5.289 1.111 -5.079 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.771 0.771 -5.050 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.910 1.769 -6.397 1.00 0.00 C ATOM 0 H VAL A 29 4.492 -0.654 -6.878 1.00 0.00 H new ATOM 0 HA VAL A 29 4.809 -0.668 -3.957 1.00 0.00 H new ATOM 0 HB VAL A 29 5.087 1.819 -4.275 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.355 1.676 -5.219 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.028 0.349 -4.079 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.993 0.045 -5.832 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.520 2.660 -6.548 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.081 1.070 -7.215 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.857 2.050 -6.374 1.00 0.00 H new ATOM 396 N CYS A 30 2.770 1.129 -3.639 1.00 0.00 N ATOM 397 CA CYS A 30 1.428 1.603 -3.322 1.00 0.00 C ATOM 398 C CYS A 30 1.350 3.123 -3.427 1.00 0.00 C ATOM 399 O CYS A 30 2.340 3.787 -3.740 1.00 0.00 O ATOM 400 CB CYS A 30 1.026 1.157 -1.915 1.00 0.00 C ATOM 401 SG CYS A 30 1.846 2.085 -0.578 1.00 0.00 S ATOM 0 H CYS A 30 3.505 1.520 -3.050 1.00 0.00 H new ATOM 0 HA CYS A 30 0.736 1.170 -4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.053 1.262 -1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.256 0.098 -1.802 1.00 0.00 H new ATOM 0 HG CYS A 30 3.136 1.994 -0.715 1.00 0.00 H new ATOM 406 N LEU A 31 0.168 3.669 -3.165 1.00 0.00 N ATOM 407 CA LEU A 31 -0.041 5.111 -3.229 1.00 0.00 C ATOM 408 C LEU A 31 0.929 5.844 -2.308 1.00 0.00 C ATOM 409 O LEU A 31 1.467 6.892 -2.664 1.00 0.00 O ATOM 410 CB LEU A 31 -1.482 5.455 -2.849 1.00 0.00 C ATOM 411 CG LEU A 31 -1.893 5.133 -1.412 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.621 6.321 -0.501 1.00 0.00 C ATOM 413 CD2 LEU A 31 -3.361 4.737 -1.352 1.00 0.00 C ATOM 0 H LEU A 31 -0.661 3.134 -2.906 1.00 0.00 H new ATOM 0 HA LEU A 31 0.145 5.435 -4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.637 6.520 -3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.152 4.923 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.296 4.290 -1.064 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.920 6.074 0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.557 6.558 -0.520 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.191 7.183 -0.847 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.635 4.511 -0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.975 5.559 -1.719 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.526 3.856 -1.972 1.00 0.00 H new ATOM 425 N ILE A 32 1.148 5.283 -1.123 1.00 0.00 N ATOM 426 CA ILE A 32 2.056 5.882 -0.152 1.00 0.00 C ATOM 427 C ILE A 32 3.484 5.916 -0.684 1.00 0.00 C ATOM 428 O ILE A 32 4.059 6.987 -0.883 1.00 0.00 O ATOM 429 CB ILE A 32 2.035 5.116 1.184 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.625 5.119 1.778 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.029 5.728 2.160 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.192 6.473 2.296 1.00 0.00 C ATOM 0 H ILE A 32 0.710 4.416 -0.813 1.00 0.00 H new ATOM 0 HA ILE A 32 1.710 6.902 0.018 1.00 0.00 H new ATOM 0 HB ILE A 32 2.327 4.082 0.998 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.082 4.787 1.018 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.581 4.396 2.592 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.003 5.176 3.100 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.032 5.677 1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.765 6.769 2.343 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.817 6.401 2.703 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.877 6.799 3.079 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.204 7.196 1.480 1.00 0.00 H new ATOM 444 N CYS A 33 4.053 4.738 -0.914 1.00 0.00 N ATOM 445 CA CYS A 33 5.415 4.631 -1.424 1.00 0.00 C ATOM 446 C CYS A 33 5.677 5.683 -2.498 1.00 0.00 C ATOM 447 O CYS A 33 6.727 6.324 -2.511 1.00 0.00 O ATOM 448 CB CYS A 33 5.660 3.233 -1.994 1.00 0.00 C ATOM 449 SG CYS A 33 5.737 1.920 -0.734 1.00 0.00 S ATOM 0 H CYS A 33 3.591 3.842 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 33 6.102 4.804 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.866 2.996 -2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.595 3.239 -2.554 1.00 0.00 H new ATOM 0 HG CYS A 33 5.945 0.775 -1.313 1.00 0.00 H new ATOM 454 N ALA A 34 4.714 5.855 -3.398 1.00 0.00 N ATOM 455 CA ALA A 34 4.838 6.830 -4.474 1.00 0.00 C ATOM 456 C ALA A 34 5.076 8.231 -3.921 1.00 0.00 C ATOM 457 O ALA A 34 5.898 8.984 -4.444 1.00 0.00 O ATOM 458 CB ALA A 34 3.595 6.810 -5.351 1.00 0.00 C ATOM 0 H ALA A 34 3.839 5.331 -3.403 1.00 0.00 H new ATOM 0 HA ALA A 34 5.701 6.556 -5.081 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.702 7.543 -6.150 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.471 5.817 -5.784 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.720 7.055 -4.748 1.00 0.00 H new ATOM 464 N ILE A 35 4.351 8.575 -2.862 1.00 0.00 N ATOM 465 CA ILE A 35 4.483 9.885 -2.238 1.00 0.00 C ATOM 466 C ILE A 35 5.347 9.812 -0.983 1.00 0.00 C ATOM 467 O ILE A 35 5.287 10.692 -0.124 1.00 0.00 O ATOM 468 CB ILE A 35 3.109 10.475 -1.868 1.00 0.00 C ATOM 469 CG1 ILE A 35 2.379 9.549 -0.893 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.274 10.698 -3.121 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.297 10.244 -0.097 1.00 0.00 C ATOM 0 H ILE A 35 3.666 7.964 -2.418 1.00 0.00 H new ATOM 0 HA ILE A 35 4.963 10.535 -2.970 1.00 0.00 H new ATOM 0 HB ILE A 35 3.262 11.438 -1.381 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.936 8.724 -1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.104 9.115 -0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.306 11.115 -2.844 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.791 11.391 -3.784 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.126 9.747 -3.634 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.822 9.528 0.573 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.737 11.052 0.488 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.551 10.654 -0.778 1.00 0.00 H new ATOM 483 N SER A 36 6.151 8.758 -0.885 1.00 0.00 N ATOM 484 CA SER A 36 7.026 8.569 0.265 1.00 0.00 C ATOM 485 C SER A 36 8.487 8.777 -0.123 1.00 0.00 C ATOM 486 O SER A 36 9.375 8.068 0.353 1.00 0.00 O ATOM 487 CB SER A 36 6.837 7.169 0.852 1.00 0.00 C ATOM 488 OG SER A 36 7.365 7.090 2.165 1.00 0.00 O ATOM 0 H SER A 36 6.214 8.022 -1.588 1.00 0.00 H new ATOM 0 HA SER A 36 6.759 9.310 1.018 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.776 6.918 0.868 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.329 6.435 0.214 1.00 0.00 H new ATOM 0 HG SER A 36 8.299 7.386 2.160 1.00 0.00 H new ATOM 494 N HIS A 37 8.728 9.754 -0.991 1.00 0.00 N ATOM 495 CA HIS A 37 10.081 10.057 -1.445 1.00 0.00 C ATOM 496 C HIS A 37 10.898 8.778 -1.610 1.00 0.00 C ATOM 497 O HIS A 37 12.101 8.758 -1.349 1.00 0.00 O ATOM 498 CB HIS A 37 10.775 10.994 -0.456 1.00 0.00 C ATOM 499 CG HIS A 37 9.907 12.122 0.010 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.977 12.649 1.283 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.948 12.825 -0.635 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.096 13.626 1.401 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.459 13.754 0.251 1.00 0.00 N ATOM 0 H HIS A 37 8.005 10.349 -1.394 1.00 0.00 H new ATOM 0 HA HIS A 37 10.011 10.550 -2.414 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.103 10.418 0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.670 11.404 -0.924 1.00 0.00 H new ATOM 0 HD2 HIS A 37 8.627 12.682 -1.656 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.925 14.219 2.287 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.724 14.432 0.053 1.00 0.00 H new ATOM 511 N THR A 38 10.235 7.711 -2.046 1.00 0.00 N ATOM 512 CA THR A 38 10.898 6.428 -2.245 1.00 0.00 C ATOM 513 C THR A 38 10.975 6.073 -3.725 1.00 0.00 C ATOM 514 O THR A 38 12.032 5.688 -4.227 1.00 0.00 O ATOM 515 CB THR A 38 10.170 5.297 -1.494 1.00 0.00 C ATOM 516 OG1 THR A 38 10.083 5.611 -0.100 1.00 0.00 O ATOM 517 CG2 THR A 38 10.895 3.973 -1.677 1.00 0.00 C ATOM 0 H THR A 38 9.239 7.710 -2.268 1.00 0.00 H new ATOM 0 HA THR A 38 11.907 6.528 -1.845 1.00 0.00 H new ATOM 0 HB THR A 38 9.166 5.203 -1.907 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.593 6.452 0.016 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.363 3.189 -1.138 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.933 3.723 -2.737 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.909 4.057 -1.287 1.00 0.00 H new ATOM 525 N HIS A 39 9.850 6.205 -4.420 1.00 0.00 N ATOM 526 CA HIS A 39 9.791 5.899 -5.845 1.00 0.00 C ATOM 527 C HIS A 39 9.375 7.128 -6.648 1.00 0.00 C ATOM 528 O HIS A 39 8.705 7.013 -7.674 1.00 0.00 O ATOM 529 CB HIS A 39 8.813 4.752 -6.102 1.00 0.00 C ATOM 530 CG HIS A 39 9.224 3.460 -5.466 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.014 2.527 -6.103 1.00 0.00 N ATOM 532 CD2 HIS A 39 8.951 2.949 -4.243 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.209 1.496 -5.299 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.574 1.728 -4.164 1.00 0.00 N ATOM 0 H HIS A 39 8.967 6.522 -4.020 1.00 0.00 H new ATOM 0 HA HIS A 39 10.787 5.596 -6.168 1.00 0.00 H new ATOM 0 HB2 HIS A 39 7.829 5.034 -5.728 1.00 0.00 H new ATOM 0 HB3 HIS A 39 8.715 4.603 -7.177 1.00 0.00 H new ATOM 0 HD1 HIS A 39 10.389 2.618 -7.047 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.354 3.415 -3.473 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.788 0.615 -5.530 1.00 0.00 H new ATOM 542 N ARG A 40 9.777 8.302 -6.174 1.00 0.00 N ATOM 543 CA ARG A 40 9.445 9.552 -6.847 1.00 0.00 C ATOM 544 C ARG A 40 10.323 9.757 -8.078 1.00 0.00 C ATOM 545 O ARG A 40 9.833 10.115 -9.149 1.00 0.00 O ATOM 546 CB ARG A 40 9.610 10.732 -5.888 1.00 0.00 C ATOM 547 CG ARG A 40 8.433 10.919 -4.944 1.00 0.00 C ATOM 548 CD ARG A 40 7.262 11.595 -5.640 1.00 0.00 C ATOM 549 NE ARG A 40 7.476 13.030 -5.803 1.00 0.00 N ATOM 550 CZ ARG A 40 7.252 13.920 -4.843 1.00 0.00 C ATOM 551 NH1 ARG A 40 6.809 13.524 -3.657 1.00 0.00 N ATOM 552 NH2 ARG A 40 7.471 15.210 -5.067 1.00 0.00 N ATOM 0 H ARG A 40 10.333 8.414 -5.326 1.00 0.00 H new ATOM 0 HA ARG A 40 8.405 9.497 -7.169 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.517 10.588 -5.300 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.748 11.644 -6.468 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.118 9.950 -4.558 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.744 11.518 -4.088 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.109 11.138 -6.618 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.352 11.427 -5.064 1.00 0.00 H new ATOM 0 HE ARG A 40 7.816 13.367 -6.703 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.640 12.534 -3.481 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.638 14.210 -2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.812 15.519 -5.977 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.298 15.892 -4.329 1.00 0.00 H new ATOM 566 N ALA A 41 11.622 9.528 -7.917 1.00 0.00 N ATOM 567 CA ALA A 41 12.567 9.686 -9.015 1.00 0.00 C ATOM 568 C ALA A 41 12.482 8.514 -9.986 1.00 0.00 C ATOM 569 O ALA A 41 12.564 8.695 -11.201 1.00 0.00 O ATOM 570 CB ALA A 41 13.984 9.826 -8.476 1.00 0.00 C ATOM 0 H ALA A 41 12.044 9.232 -7.037 1.00 0.00 H new ATOM 0 HA ALA A 41 12.305 10.594 -9.559 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.679 9.943 -9.307 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.042 10.701 -7.828 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.246 8.934 -7.906 1.00 0.00 H new ATOM 576 N HIS A 42 12.317 7.312 -9.443 1.00 0.00 N ATOM 577 CA HIS A 42 12.221 6.109 -10.262 1.00 0.00 C ATOM 578 C HIS A 42 11.102 6.242 -11.291 1.00 0.00 C ATOM 579 O HIS A 42 10.412 7.260 -11.347 1.00 0.00 O ATOM 580 CB HIS A 42 11.977 4.884 -9.381 1.00 0.00 C ATOM 581 CG HIS A 42 13.111 4.579 -8.452 1.00 0.00 C ATOM 582 ND1 HIS A 42 13.028 3.640 -7.445 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.361 5.094 -8.381 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.177 3.591 -6.795 1.00 0.00 C ATOM 585 NE2 HIS A 42 15.003 4.464 -7.344 1.00 0.00 N ATOM 0 H HIS A 42 12.247 7.145 -8.439 1.00 0.00 H new ATOM 0 HA HIS A 42 13.165 5.983 -10.791 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.071 5.042 -8.796 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.797 4.018 -10.018 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.776 5.858 -9.021 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.403 2.947 -5.958 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.962 4.641 -7.046 1.00 0.00 H new ATOM 593 N THR A 43 10.928 5.205 -12.105 1.00 0.00 N ATOM 594 CA THR A 43 9.895 5.206 -13.134 1.00 0.00 C ATOM 595 C THR A 43 8.690 4.378 -12.703 1.00 0.00 C ATOM 596 O THR A 43 8.617 3.180 -12.976 1.00 0.00 O ATOM 597 CB THR A 43 10.431 4.655 -14.469 1.00 0.00 C ATOM 598 OG1 THR A 43 11.627 5.349 -14.840 1.00 0.00 O ATOM 599 CG2 THR A 43 9.392 4.801 -15.570 1.00 0.00 C ATOM 0 H THR A 43 11.489 4.354 -12.072 1.00 0.00 H new ATOM 0 HA THR A 43 9.589 6.243 -13.274 1.00 0.00 H new ATOM 0 HB THR A 43 10.652 3.596 -14.338 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.963 4.992 -15.689 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.793 4.405 -16.503 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.493 4.248 -15.298 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.144 5.855 -15.699 1.00 0.00 H new ATOM 607 N VAL A 44 7.744 5.025 -12.028 1.00 0.00 N ATOM 608 CA VAL A 44 6.540 4.348 -11.561 1.00 0.00 C ATOM 609 C VAL A 44 5.402 4.497 -12.564 1.00 0.00 C ATOM 610 O VAL A 44 5.122 5.596 -13.044 1.00 0.00 O ATOM 611 CB VAL A 44 6.082 4.896 -10.196 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.797 4.216 -9.752 1.00 0.00 C ATOM 613 CG2 VAL A 44 7.177 4.717 -9.156 1.00 0.00 C ATOM 0 H VAL A 44 7.789 6.017 -11.793 1.00 0.00 H new ATOM 0 HA VAL A 44 6.791 3.293 -11.455 1.00 0.00 H new ATOM 0 HB VAL A 44 5.883 5.963 -10.300 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.489 4.616 -8.786 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.014 4.401 -10.488 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.965 3.143 -9.663 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.836 5.110 -8.198 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.410 3.657 -9.052 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.070 5.256 -9.472 1.00 0.00 H new ATOM 623 N VAL A 45 4.747 3.383 -12.877 1.00 0.00 N ATOM 624 CA VAL A 45 3.637 3.389 -13.823 1.00 0.00 C ATOM 625 C VAL A 45 2.351 2.905 -13.163 1.00 0.00 C ATOM 626 O VAL A 45 2.357 2.015 -12.312 1.00 0.00 O ATOM 627 CB VAL A 45 3.938 2.505 -15.047 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.198 2.981 -15.754 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.069 1.047 -14.632 1.00 0.00 C ATOM 0 H VAL A 45 4.966 2.465 -12.489 1.00 0.00 H new ATOM 0 HA VAL A 45 3.507 4.420 -14.153 1.00 0.00 H new ATOM 0 HB VAL A 45 3.105 2.587 -15.745 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.394 2.344 -16.616 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.062 4.010 -16.087 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.042 2.931 -15.066 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.282 0.437 -15.510 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.882 0.945 -13.913 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.137 0.714 -14.175 1.00 0.00 H new ATOM 639 N PRO A 46 1.219 3.503 -13.564 1.00 0.00 N ATOM 640 CA PRO A 46 -0.097 3.148 -13.025 1.00 0.00 C ATOM 641 C PRO A 46 -0.553 1.764 -13.475 1.00 0.00 C ATOM 642 O PRO A 46 -0.704 1.507 -14.670 1.00 0.00 O ATOM 643 CB PRO A 46 -1.018 4.227 -13.600 1.00 0.00 C ATOM 644 CG PRO A 46 -0.338 4.683 -14.844 1.00 0.00 C ATOM 645 CD PRO A 46 1.137 4.571 -14.574 1.00 0.00 C ATOM 0 HA PRO A 46 -0.094 3.106 -11.936 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.009 3.828 -13.814 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.151 5.050 -12.897 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.627 4.066 -15.695 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.614 5.709 -15.086 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.692 4.314 -15.476 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.550 5.509 -14.202 1.00 0.00 H new ATOM 653 N LEU A 47 -0.773 0.877 -12.511 1.00 0.00 N ATOM 654 CA LEU A 47 -1.213 -0.482 -12.807 1.00 0.00 C ATOM 655 C LEU A 47 -2.720 -0.529 -13.033 1.00 0.00 C ATOM 656 O LEU A 47 -3.503 -0.409 -12.091 1.00 0.00 O ATOM 657 CB LEU A 47 -0.827 -1.425 -11.666 1.00 0.00 C ATOM 658 CG LEU A 47 0.585 -2.007 -11.725 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.903 -2.768 -10.447 1.00 0.00 C ATOM 660 CD2 LEU A 47 0.739 -2.912 -12.939 1.00 0.00 C ATOM 0 H LEU A 47 -0.654 1.074 -11.517 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.717 -0.807 -13.721 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.938 -0.888 -10.724 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.538 -2.251 -11.648 1.00 0.00 H new ATOM 0 HG LEU A 47 1.293 -1.183 -11.819 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.912 -3.175 -10.508 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.835 -2.092 -9.595 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.190 -3.583 -10.322 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.751 -3.317 -12.965 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.022 -3.730 -12.876 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.555 -2.337 -13.847 1.00 0.00 H new